(3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C34H40N4O4 — CID 46245284

About (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 46245284) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 46245284
• Molecular Formula: C34H40N4O4
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.30
• IUPAC Name: (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCCC(=O)N(c1ccccc1)[C@@H]1CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)C1
• InChI: InChI=1S/C34H40N4O4/c1-3-9-32(39)38(27-12-5-4-6-13-27)28-18-19-37(23-28)34(41)31(20-24-14-16-29(42-2)17-15-24)36-33(40)30-21-25-10-7-8-11-26(25)22-35-30/h4-8,10-17,28,30-31,35H,3,9,18-23H2,1-2H3,(H,36,40)/t28-,30-,31-/m1/s1
• InChIKey: QQNNVIVTAXBBMK-JJEZKPMQSA-N
• XLogP: 3.87
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 46245284) is (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCCC(=O)N(c1ccccc1)[C@@H]1CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)C1.

What is the InChIKey of (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is QQNNVIVTAXBBMK-JJEZKPMQSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-3-9-32(39)38(27-12-5-4-6-13-27)28-18-19-37(23-28)34(41)31(20-24-14-16-29(42-2)17-15-24)36-33(40)30-21-25-10-7-8-11-26(25)22-35-30/h4-8,10-17,28,30-31,35H,3,9,18-23H2,1-2H3,(H,36,40)/t28-,30-,31-/m1/s1.

What are the key properties of (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-1-[(3R)-3-(N-butanoylanilino)pyrrolidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 46245284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).